(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid

C28H26ClN3O6 — CID 66768557

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)ccc1C
InChIInChI=1S/C28H26ClN3O6/c1-16-11-12-17(13-23(16)38-2)21(14-24(33)34)30-28(37)31-25-26(35)19-8-4-6-10-22(19)32(27(25)36)15-18-7-3-5-9-20(18)29/h3-13,21,35H,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t21-/m0/s1
InChIKeySJTYIWPSNPERCY-NRFANRHFSA-N
MW535.98 g/mol
LogP5.06
Rot. Bonds8

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid (PubChem CID 66768557) has the molecular formula C28H26ClN3O6 and a molecular weight of 535.98 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid
PubChem CID66768557
Molecular FormulaC28H26ClN3O6
Molecular Weight535.98 g/mol
Exact Mass535.15
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)ccc1C
InChIInChI=1S/C28H26ClN3O6/c1-16-11-12-17(13-23(16)38-2)21(14-24(33)34)30-28(37)31-25-26(35)19-8-4-6-10-22(19)32(27(25)36)15-18-7-3-5-9-20(18)29/h3-13,21,35H,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t21-/m0/s1
InChIKeySJTYIWPSNPERCY-NRFANRHFSA-N
XLogP5.06
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid (CID 66768557) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid is COc1cc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)ccc1C.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid?
The InChIKey is SJTYIWPSNPERCY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26ClN3O6/c1-16-11-12-17(13-23(16)38-2)21(14-24(33)34)30-28(37)31-25-26(35)19-8-4-6-10-22(19)32(27(25)36)15-18-7-3-5-9-20(18)29/h3-13,21,35H,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t21-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid has a molecular weight of 535.98 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3-methoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).